CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-593.871868
Energy at 298.15K	-593.885058
Nuclear repulsion energy	325.262778

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3276	2967	14.71
2	A	3256	2948	40.21
3	A	3239	2932	69.31
4	A	3230	2925	23.93
5	A	3193	2891	23.42
6	A	3174	2874	43.30
7	A	3165	2866	24.53
8	A	1636	1481	6.06
9	A	1622	1469	8.18
10	A	1608	1456	2.54
11	A	1604	1453	4.34
12	A	1556	1409	1.16
13	A	1527	1383	3.77
14	A	1481	1341	4.95
15	A	1347	1220	0.44
16	A	1311	1187	47.18
17	A	1140	1032	2.90
18	A	1056	956	6.54
19	A	1009	914	0.72
20	A	879	796	1.46
21	A	783	709	1.22
22	A	630	571	4.94
23	A	447	405	0.02
24	A	390	353	0.60
25	A	342	309	0.05
26	A	296	268	0.00
27	A	232	210	0.42
28	A	3282	2971	13.91
29	A	3253	2946	41.15
30	A	3247	2940	4.04
31	A	3225	2921	3.00
32	A	3162	2863	20.02
33	A	1623	1470	2.09
34	A	1607	1455	1.98
35	A	1599	1448	1.89
36	A	1588	1438	4.42
37	A	1527	1383	5.00
38	A	1340	1214	2.97
39	A	1129	1023	0.00
40	A	1050	951	1.26
41	A	1044	945	0.08
42	A	1004	909	0.12
43	A	429	388	0.34
44	A	326	295	0.60
45	A	294	266	0.14
46	A	244	221	0.11
47	A	189	171	0.68
48	A	51	47	2.42

Unscaled Zero Point Vibrational Energy (zpe) 37320.1 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 33793.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/6-31G(2df,p)

A	B	C
0.12617	0.07012	0.06488

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.727	-1.017	0.000
C2	0.000	0.675	0.000
C3	-1.214	1.613	0.000
C4	0.693	-2.134	0.000
H5	0.278	-3.135	0.000
H6	-0.878	2.647	0.000
C7	0.840	0.918	1.258
C8	0.840	0.918	-1.258
H9	1.302	-2.017	0.886
H10	1.302	-2.017	-0.886
H11	0.256	0.747	-2.155
H12	0.256	0.747	2.155
H13	1.195	1.946	1.272
H14	1.195	1.946	-1.272
H15	1.712	0.274	1.290
H16	1.712	0.274	-1.290
H17	-1.830	1.458	-0.879
H18	-1.830	1.458	0.879

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8411	2.6748	1.8067	2.3442	3.6664	2.7891	2.7891	2.4292	2.4292	2.9531	2.9531	3.7532	3.7532	3.0458	3.0458	2.8489	2.8489
C2	1.8411		1.5344	2.8935	3.8198	2.1584	1.5320	1.5320	3.1186	3.1186	2.1718	2.1718	2.1588	2.1588	2.1810	2.1810	2.1764	2.1764
C3	2.6748	1.5344		4.2050	4.9770	1.0865	2.5070	2.5070	4.5048	4.5048	2.7494	2.7494	2.7442	2.7442	3.4672	3.4672	1.0850	1.0850
C4	1.8067	2.8935	4.2050		1.0831	5.0325	3.3046	3.3046	1.0819	1.0819	3.6243	3.6243	4.3033	4.3033	2.9158	2.9158	4.4773	4.4773
H5	2.3442	3.8198	4.9770	1.0831		5.8958	4.2805	4.2805	1.7563	1.7563	4.4396	4.4396	5.3171	5.3171	3.9165	3.9165	5.1296	5.1296
H6	3.6664	2.1584	1.0865	5.0325	5.8958		2.7428	2.7428	5.2235	5.2235	3.0892	3.0892	2.5309	2.5309	3.7423	3.7423	1.7586	1.7586
C7	2.7891	1.5320	2.5070	3.3046	4.2805	2.7428		2.5158	2.9939	3.6637	3.4671	1.0842	1.0877	2.7533	1.0847	2.7692	3.4628	2.7506
C8	2.7891	1.5320	2.5070	3.3046	4.2805	2.7428	2.5158		3.6637	2.9939	1.0842	3.4671	2.7533	1.0877	2.7692	1.0847	2.7506	3.4628
H9	2.4292	3.1186	4.5048	1.0819	1.7563	5.2235	2.9939	3.6637		1.7725	4.2403	3.2155	3.9828	4.5133	2.3615	3.1860	5.0004	4.6783
H10	2.4292	3.1186	4.5048	1.0819	1.7563	5.2235	3.6637	2.9939	1.7725		3.2155	4.2403	4.5133	3.9828	3.1860	2.3615	4.6783	5.0004
H11	2.9531	2.1718	2.7494	3.6243	4.4396	3.0892	3.4671	1.0842	4.2403	3.2155		4.3108	3.7501	1.7610	3.7703	1.7582	2.5474	3.7511
H12	2.9531	2.1718	2.7494	3.6243	4.4396	3.0892	1.0842	3.4671	3.2155	4.2403	4.3108		1.7610	3.7501	1.7582	3.7703	3.7511	2.5474
H13	3.7532	2.1588	2.7442	4.3033	5.3171	2.5309	1.0877	2.7533	3.9828	4.5133	3.7501	1.7610		2.5430	1.7506	3.1027	3.7439	3.0894
H14	3.7532	2.1588	2.7442	4.3033	5.3171	2.5309	2.7533	1.0877	4.5133	3.9828	1.7610	3.7501	2.5430		3.1027	1.7506	3.0894	3.7439
H15	3.0458	2.1810	3.4672	2.9158	3.9165	3.7423	1.0847	2.7692	2.3615	3.1860	3.7703	1.7582	1.7506	3.1027		2.5805	4.3196	3.7577
H16	3.0458	2.1810	3.4672	2.9158	3.9165	3.7423	2.7692	1.0847	3.1860	2.3615	1.7582	3.7703	3.1027	1.7506	2.5805		3.7577	4.3196
H17	2.8489	2.1764	1.0850	4.4773	5.1296	1.7586	3.4628	2.7506	5.0004	4.6783	2.5474	3.7511	3.7439	3.0894	4.3196	3.7577		1.7588
H18	2.8489	2.1764	1.0850	4.4773	5.1296	1.7586	2.7506	3.4628	4.6783	5.0004	3.7511	2.5474	3.0894	3.7439	3.7577	4.3196	1.7588

picture of Propane, 2-methyl-2-(methylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	104.456	S1	C2	C7	111.230
S1	C2	C8	111.230	S1	C4	H5	105.685
S1	C4	H9	112.033	S1	C4	H10	112.033
C2	S1	C4	104.971	C2	C3	H6	109.691
C2	C3	H17	111.219	C2	C3	H18	111.219
C2	C7	H12	111.069	C2	C7	H13	109.822
C2	C7	H15	111.784	C2	C8	H11	111.069
C2	C8	H14	109.822	C2	C8	H16	111.784
C3	C2	C7	109.685	C3	C2	C8	109.685
H5	C4	H9	108.438	H5	C4	H10	108.438
H6	C3	H17	108.159	H6	C3	H18	108.159
C7	C2	C8	110.390	H9	C4	H10	110.003
H11	C8	H14	108.344	H11	C8	H16	108.312
H12	C7	H13	108.344	H12	C7	H15	108.312
H13	C7	H15	107.376	H14	C8	H16	107.376
H17	C3	H18	108.290

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	S	-0.104
2	C	0.045
3	C	-0.421
4	C	-0.456
5	H	0.169
6	H	0.137
7	C	-0.410
8	C	-0.410
9	H	0.157
10	H	0.157
11	H	0.149
12	H	0.149
13	H	0.134
14	H	0.134
15	H	0.134
16	H	0.134
17	H	0.151
18	H	0.151

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.631	0.656	0.000	1.758
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.540	-2.675	0.000
y	-2.675	-44.630	0.000
z	0.000	0.000	-48.419

Traceless
	x	y	z
x	-2.016	-2.675	0.000
y	-2.675	3.850	0.000
z	0.000	0.000	-1.834

Polar
3z²-r²	-3.668
x²-y²	-3.910
xy	-2.675
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.971	-0.268	0.000
y	-0.268	12.115	0.000
z	0.000	0.000	9.214

<r²> (average value of r²) Å²

<r²>	226.253
(<r²>)^1/2	15.042

All results from a given calculation for C₅H₁₂S (Propane, 2-methyl-2-(methylthio)-)

using model chemistry: HF/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H12S (Propane, 2-methyl-2-(methylthio)-)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₂S (Propane, 2-methyl-2-(methylthio)-)